GENERAL INFO

Title: 000263762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7N3O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -584.738440853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3289 5.4696 1.2271 5.6152

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4292 -70.9048 -72.1802 0.3239 -0.1419 6.3018

JOB |

Energies

Energy Value Units
SCF Done: -584.738445624 Eh
Zero-point correction 0.132309 Eh
Thermal correction to Energy 0.144668 Eh
Thermal correction to Enthalpy 0.145612 Eh
Thermal correction to Gibbs Free Energy 0.093966 Eh
Sum of electronic and zero-point Energies -584.606137 Eh
Sum of electronic and thermal Energies -584.593777 Eh
Sum of electronic and thermal Enthalpies -584.592833 Eh
Sum of electronic and thermal Free Energies -584.644479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0689 -5.0254 2.2655 5.6151

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8015 -74.8887 -69.8662 -1.9533 2.8447 -5.5179

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